1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea

C13H17N3O3S — CID 3241320

IUPAC1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2
InChIInChI=1S/C13H17N3O3S/c1-16-10-7-9(15-13(18)14-5-6-19-2)3-4-11(10)20-8-12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,18)
InChIKeyVFNBZNSQRYGYST-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.52
Rot. Bonds4

About 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea

1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (PubChem CID 3241320) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
PubChem CID3241320
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2
InChIInChI=1S/C13H17N3O3S/c1-16-10-7-9(15-13(18)14-5-6-19-2)3-4-11(10)20-8-12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,18)
InChIKeyVFNBZNSQRYGYST-UHFFFAOYSA-N
XLogP1.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (CID 3241320) is 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is COCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2.
What is the InChIKey of 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The InChIKey is VFNBZNSQRYGYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-16-10-7-9(15-13(18)14-5-6-19-2)3-4-11(10)20-8-12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea has a molecular weight of 295.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is sourced from PubChem (CID 3241320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).